@MOLECULE 116040 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1156 -1.9351 3.2441 Cl 1 noname -0.0713 2 C1 1.6598 -1.0829 3.2341 C.2 1 noname 0.0351 3 C2 1.3582 -0.1198 4.2367 C.2 1 noname 0.0289 4 C3 0.6873 -1.2964 2.2278 C.2 1 noname 0.0134 5 C4 2.3778 0.0713 5.2738 C.2 1 noname 0.0256 6 C5 0.1334 0.6141 4.2966 C.2 1 noname -0.0010 7 C6 -0.5499 -0.5664 2.2198 C.2 1 noname -0.0049 8 O1 2.7752 -0.8998 5.9531 O.2 1 noname -0.2929 9 N1 2.9385 1.4382 5.5121 N.3 1 noname -0.0652 10 C7 -0.8158 0.3989 3.2681 C.2 1 noname -0.0162 11 C8 -1.5362 -0.8118 1.1789 C.2 1 noname 0.0475 12 C9 3.7219 1.3870 6.7540 C.3 1 noname 0.0218 13 C10 2.0074 2.5425 5.8572 C.3 1 noname 0.0077 14 N2 -2.6546 -0.0109 1.2384 N.2 1 noname -0.2227 15 C11 -1.4556 -1.7996 0.1277 C.2 1 noname 0.0402 16 C12 2.7584 1.6219 7.9353 C.3 1 noname 0.0235 17 C13 1.6327 2.4700 7.3446 C.3 1 noname -0.0229 18 C14 -3.7054 -0.0827 0.3754 C.2 1 noname 0.0454 19 C15 -0.5072 -2.6867 -0.1510 C.1 1 noname -0.0101 20 C16 -2.5503 -1.8550 -0.7516 C.2 1 noname 0.0369 21 N3 2.2094 0.3356 8.3752 N.3 1 noname -0.3050 22 N4 -3.6153 -1.0218 -0.6094 N.2 1 noname -0.2313 23 C17 0.3227 -3.5118 -0.4484 C.1 1 noname -0.0268 24 C18 -2.5440 -2.8276 -1.8405 C.3 1 noname 0.0467 25 C19 1.2952 0.5533 9.4951 C.3 1 noname -0.0133 26 C20 3.3003 -0.5403 8.7997 C.3 1 noname -0.0133 27 C21 1.2475 -4.4156 -0.7643 C.2 1 noname -0.0250 28 C22 -3.7430 -3.7665 -1.6926 C.3 1 noname -0.0597 29 C23 2.5090 -4.4090 -0.0901 C.2 1 noname 0.0133 30 C24 1.0119 -5.4090 -1.7719 C.2 1 noname -0.0239 31 N5 3.4350 -5.3697 -0.4538 N.2 1 noname -0.2618 32 C25 1.9823 -6.3911 -2.1310 C.2 1 noname -0.0301 33 C26 3.2155 -6.3279 -1.4218 C.2 1 noname 0.0185 34 N6 4.1803 -7.2153 -1.6997 N.3 1 noname -0.1129 35 C27 5.3334 -6.5334 -2.1395 C.3 1 noname -0.0101 36 H1 0.8937 -2.0316 1.4500 H 1 noname 0.0645 37 H2 -0.0709 1.3178 5.1036 H 1 noname 0.0631 38 H3 -1.7433 0.9713 3.2833 H 1 noname 0.0629 39 H4 4.1051 0.3695 6.8317 H 1 noname 0.0452 40 H5 4.4138 2.2283 6.7137 H 1 noname 0.0452 41 H6 2.5671 3.4661 5.7098 H 1 noname 0.0436 42 H7 1.0975 2.3595 5.2857 H 1 noname 0.0436 43 H8 3.2272 2.0657 8.8136 H 1 noname 0.0480 44 H9 1.7077 3.4729 7.7649 H 1 noname 0.0296 45 H10 0.7025 1.9092 7.4355 H 1 noname 0.0296 46 H11 -4.5700 0.5746 0.4678 H 1 noname 0.1061 47 H12 -2.6864 -2.2535 -2.7560 H 1 noname 0.0329 48 H13 -1.6410 -3.4230 -1.7054 H 1 noname 0.0329 49 H14 0.9712 -0.4088 9.8920 H 1 noname 0.0394 50 H15 1.8058 1.1155 10.2770 H 1 noname 0.0394 51 H16 0.4269 1.1155 9.1514 H 1 noname 0.0394 52 H17 3.3387 -0.5711 9.8886 H 1 noname 0.0394 53 H18 3.1305 -1.5453 8.4136 H 1 noname 0.0394 54 H19 4.2449 -0.1574 8.4136 H 1 noname 0.0394 55 H20 -3.9495 -3.9282 -0.6347 H 1 noname 0.0234 56 H21 -4.6155 -3.3194 -2.1689 H 1 noname 0.0234 57 H22 -3.5181 -4.7208 -2.1689 H 1 noname 0.0234 58 H23 2.7598 -3.6857 0.6858 H 1 noname 0.0853 59 H24 0.0519 -5.4178 -2.2881 H 1 noname 0.0637 60 H25 1.7937 -7.1419 -2.8983 H 1 noname 0.0656 61 H26 4.0606 -8.2128 -1.5967 H 1 noname 0.1292 62 H27 5.9065 -6.1946 -1.2765 H 1 noname 0.0396 63 H28 5.9456 -7.2054 -2.7411 H 1 noname 0.0396 64 H29 5.0396 -5.6733 -2.7411 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 16 12 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 17 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 4 36 1 40 6 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1